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pyiron
pyiron - an integrated development environment (IDE) for computational materials science.pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebookpysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials scienceironflow
Prototype of a graphical user interface for pyiron (unstable)executorlib
up-scale python functions for high performance computingpyiron_contrib
User developments to extend and modify core pyiron functionalitystructuretoolkit
build, analyse and visualise atomistic structures for materials sciencepyfileindex
PyFileIndex - pythonic file system indexpotentials-workshop-2021
Workshop - workflows for atomistic simulation (10-12 March 2021)pyiron_ontology
Combining pyiron and owlready2 for ontologically guided workflow designconda_subprocess
Run a subprocess in a separate conda environment.pyiron_continuum
pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflowspyiron_gui
Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)atomistics
Interfaces for atomistic simulation codes and workflowsFAQs
General question board for pyiron userspotentials-workshop-2022
pyiron_potentialfit
Fitting machine learning interatomic potentials with pyironactions
A centralized location for our GitHub actionspyiron-galaxy-example
Collaboration with the European Galaxy project located in Freiburg Germany.pyiron_lammps
Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.pyiron_developer_tutorial
This repository is made for the tutorial session on July 26-27.phasediagram-workshop-2020
Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)hackathon-2024
Repository for the pyiron hackathon - from the 9.-11. Sept. 2024pyiron-resources
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.pyiron.github.io
Website for pyiron - an integrated development environment (IDE) for computational materials science.pyiron_atomistics_docs
Development repository for the updated pyiron_atomistics documentationpyiron_electrochemistry
Workflows and analysis tools for computational electrochemistry using pyiron.pyiron_gpl
pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3.github
GitHub templatespyiron_module_template
A template to generate a new pyiron module.pyiron_dpd
Automated Defect Phase Diagrams and Workflow Prototypespyiron_experimental
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.pyiron_generalized_dipole
Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)pyiron_md_montecarlo
This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyironworkshops
Collection of pyiron workshops with repositories, websites and video recording.potential_publication
Repository for workflows associated with potentials publicationLove Open Source and this site? Check out how you can help us